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DS_g9sra4y8efji_0
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Li30
Li
A
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2025-04-16T16:54:17
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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Mo54
Mo
A
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data/MD/5284/MD_6297563886790727447115284.json
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2025-04-16T16:22:12
DS_g9sra4y8efji_0
1
VASP 5.4.1
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[ true, true, true ]
Mo54
Mo
A
[ "Mo" ]
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54
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[ "mlearn_Mo_689" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/8442/MD_9603511309611744141348442.json
null
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2025-04-16T16:47:36
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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[ true, true, true ]
Cu108
Cu
A
[ "Cu" ]
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108
1
0
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[ "mlearn_Cu_633", "mlearn_Cu_634" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/0493/MD_2891500850423006734500493.json
null
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PO_4935808413017638131602446
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2025-04-16T16:01:29
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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[ true, true, true ]
Cu108
Cu
A
[ "Cu" ]
[ 1 ]
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108
1
0
[ 0, 0, 0 ]
[ "mlearn_Cu_397" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/5793/MD_1115837506138844756195793.json
null
{"jid": "Cu-73", "hash": "11158375061388447561957930079090577033618425337399101386316977904293290590444450769624028414462562055095644850921983986448080124203268695432204236805913227", "id": "MD_1115837506138844756195793"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "9830731687262188022137622737902877560431022345743847784211906081435529632946189762152467106766428719072809864810640260212975174268208395420628810086242000", "id": "MD_9830731687262188022137622"}
PO_1004988473283150017317157
10049884732831500173171572770735089092600426595046798136805167353649602063027100928622359637869867445271742682641896029951317399412403949355466915095487362
2025-04-16T21:37:22
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-555.777465
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data/MD/7622/MD_9830731687262188022137622.json
data/MD/8976/MD_5669844947895781191738976.json
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2025-04-16T18:46:05
DS_g9sra4y8efji_0
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VASP 5.4.1
DFT-PBE
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Si64
Si
A
[ "Si" ]
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64
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null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/9814/MD_6051258775221634596049814.json
null
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2025-04-16T21:22:14
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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Cu108
Cu
A
[ "Cu" ]
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108
1
0
[ 0, 0, 0 ]
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null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/2064/MD_9911087705374909437182064.json
null
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PO_4943005586089149429590783
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2025-04-16T18:03:02
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-3.797589
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[ true, true, true ]
Li2
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3 ]
2
1
0
[ 0, 0, 0 ]
[ "mlearn_Li_1651" ]
null
data/MD/3200/MD_4097858349793281488333200.json
data/MD/0221/MD_4796467223345346198770221.json
null
{"jid": "Li-221", "hash": "4796467223345346198770221643257111980345623821041439562435780660744505861761679780946630212394604369250674814680850470865129612996362230228350135913148081", "id": "MD_4796467223345346198770221"}
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PO_4957779508937195329600440
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2025-04-16T20:40:51
DS_g9sra4y8efji_0
1
VASP 5.4.1
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Li
A
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54
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[ "mlearn_Li_1529" ]
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data/MD/3200/MD_4097858349793281488333200.json
data/MD/5314/MD_6329403021931210238245314.json
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2025-04-16T18:07:46
DS_g9sra4y8efji_0
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DFT-PBE
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Ni108
Ni
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108
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data/MD/1806/MD_7761324037917829346411806.json
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2025-04-16T21:12:08
DS_g9sra4y8efji_0
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DFT-PBE
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Li53
Li
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data/MD/9141/MD_9278224087089814600559141.json
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2025-04-16T18:57:08
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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data/MD/9998/MD_9573644284619678661109998.json
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DS_g9sra4y8efji_0
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DFT-PBE
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2025-04-16T21:14:40
DS_g9sra4y8efji_0
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VASP 5.4.1
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data/MD/7622/MD_9830731687262188022137622.json
data/MD/2994/MD_7585467860318694431842994.json
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2025-04-16T18:32:29
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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Si
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data/MD/0537/MD_6097644850962471621210537.json
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2025-04-16T20:24:25
DS_g9sra4y8efji_0
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Cu18
Cu
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DS_g9sra4y8efji_0
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[ true, true, true ]
Cu108
Cu
A
[ "Cu" ]
[ 1 ]
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108
1
0
[ 0, 0, 0 ]
[ "mlearn_Cu_385" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/6686/MD_1258474238738671803446686.json
null
{"jid": "Cu-61", "hash": "12584742387386718034466860247712339900601923623273657551254694709232351171871072108704275392574207861965349360772288390666180399806645222174666047932999552", "id": "MD_1258474238738671803446686"}
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PO_4997080623609141449742757
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2025-04-16T17:45:47
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-441.944639
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[ true, true, true ]
Cu108
Cu
A
[ "Cu" ]
[ 1 ]
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108
1
0
[ 0, 0, 0 ]
[ "mlearn_Cu_569" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/4441/MD_1103442980481755503704441.json
null
{"jid": "Cu-245", "hash": "11034429804817555037044418857090447886591840133231001178070379399846789515188801077404892847721903943148321187403204933744557930400005789265877713178412819", "id": "MD_1103442980481755503704441"}
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PO_4989189196587196131438849
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2025-04-16T21:21:56
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-442.906672
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Cu108
Cu
A
[ "Cu" ]
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108
1
0
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[ "mlearn_Cu_484" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/3933/MD_6200086098844001563853933.json
null
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2025-04-16T21:27:46
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-583.089294
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Mo54
Mo
A
[ "Mo" ]
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54
1
0
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[ "mlearn_Mo_826" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/1773/MD_1388853295152121877451773.json
null
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PO_4440571015446680123059793
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2025-04-16T16:29:31
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-559.672406
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[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
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108
1
0
[ 0, 0, 0 ]
[ "mlearn_Ni_114" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/0306/MD_6430777640861029552410306.json
null
{"jid": "Ni-115", "hash": "6430777640861029552410306215750298485711604973937060240949901189025037945996174296221375973121654155777505638044061126069915726673272543498983637542812326", "id": "MD_6430777640861029552410306"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "9830731687262188022137622737902877560431022345743847784211906081435529632946189762152467106766428719072809864810640260212975174268208395420628810086242000", "id": "MD_9830731687262188022137622"}
PO_4439885297932116581973659
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2025-04-16T16:46:17
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-426.089912
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[ true, true, true ]
Cu107
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
107
1
0
[ 0, 0, 0 ]
[ "mlearn_Cu_334" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/2184/MD_1139422163863645215602184.json
null
{"jid": "Cu-10", "hash": "11394221638636452156021845876758518123368855893689958441227699888872388940487761335441453167351161597522000464066676985216718815501129988614809914817295602", "id": "MD_1139422163863645215602184"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "9830731687262188022137622737902877560431022345743847784211906081435529632946189762152467106766428719072809864810640260212975174268208395420628810086242000", "id": "MD_9830731687262188022137622"}
PO_1011851807990417132614039
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2025-04-16T17:38:31
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-619.497365
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108
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data/MD/6535/MD_2678492154298699955166535.json
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2025-04-16T17:07:20
DS_g9sra4y8efji_0
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VASP 5.4.1
DFT-PBE
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data/MD/4774/MD_7593670293342542192774774.json
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2025-04-16T16:10:12
DS_g9sra4y8efji_0
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VASP 5.4.1
DFT-PBE
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Ge64
Ge
A
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64
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data/MD/7622/MD_9830731687262188022137622.json
data/MD/7519/MD_8309801479586005487767519.json
null
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PO_1012907280672196582952107
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2025-04-16T21:28:46
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-344.637423
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Si64
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data/MD/7622/MD_9830731687262188022137622.json
data/MD/4890/MD_5030859969369749468444890.json
null
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PO_4448684652545982122468886
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2025-04-16T16:09:32
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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Si
A
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data/MD/7622/MD_9830731687262188022137622.json
data/MD/0537/MD_2735400415178657147710537.json
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2025-04-16T19:03:17
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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2025-04-16T18:34:51
DS_g9sra4y8efji_0
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2025-04-16T15:44:09
DS_g9sra4y8efji_0
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DFT-PBE
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Mo54
Mo
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2025-04-16T17:42:15
DS_g9sra4y8efji_0
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Cu
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2025-04-16T16:30:05
DS_g9sra4y8efji_0
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2025-04-16T16:45:12
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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Ni24
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DS_g9sra4y8efji_0
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2025-04-16T21:30:02
DS_g9sra4y8efji_0
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Li54
Li
A
[ "Li" ]
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54
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data/MD/3200/MD_4097858349793281488333200.json
data/MD/5644/MD_2702957130592400575625644.json
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2025-04-16T16:30:10
DS_g9sra4y8efji_0
1
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DFT-PBE
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Li53
Li
A
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53
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data/MD/3200/MD_4097858349793281488333200.json
data/MD/7623/MD_6916086899391857141717623.json
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2025-04-16T20:33:11
DS_g9sra4y8efji_0
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VASP 5.4.1
DFT-PBE
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Li54
Li
A
[ "Li" ]
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54
1
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[ "mlearn_Li_1519" ]
null
data/MD/3200/MD_4097858349793281488333200.json
data/MD/6931/MD_3534175071569951867476931.json
null
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PO_1053218275977538372030490
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2025-04-16T16:04:50
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-94.049059
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Li54
Li
A
[ "Li" ]
[ 1 ]
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54
1
0
[ 0, 0, 0 ]
[ "mlearn_Li_1527" ]
null
data/MD/3200/MD_4097858349793281488333200.json
data/MD/1622/MD_8303514841934814209741622.json
null
{"jid": "Li-97", "hash": "8303514841934814209741622989662819489048493228559957107768770601147432640272692117968833380900133472438975968167559855645610705473459160131430043464239348", "id": "MD_8303514841934814209741622"}
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2025-04-16T20:11:48
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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Li53
Li
A
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data/MD/8147/MD_5139960929787901501138147.json
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2025-04-16T17:31:19
DS_g9sra4y8efji_0
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DFT-PBE
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Li54
Li
A
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54
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data/MD/2639/MD_6429532514388107096262639.json
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2025-04-16T18:54:58
DS_g9sra4y8efji_0
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2025-04-16T17:54:59
DS_g9sra4y8efji_0
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Li6
Li
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2025-04-16T17:21:07
DS_g9sra4y8efji_0
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DFT-PBE
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Cu107
Cu
A
[ "Cu" ]
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107
1
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[ "mlearn_Cu_338" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/4274/MD_4354220679359521946304274.json
null
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2025-04-16T20:09:34
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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Mo54
Mo
A
[ "Mo" ]
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54
1
0
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null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/9092/MD_4230999103583788254519092.json
null
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PO_4540353012447199514220525
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2025-04-17T18:48:22
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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DS_g9sra4y8efji_0
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Mo54
Mo
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2025-04-16T16:01:29
DS_g9sra4y8efji_0
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Mo54
Mo
A
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data/MD/7622/MD_9830731687262188022137622.json
data/MD/7398/MD_1101144364941554671417398.json
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2025-04-16T16:04:42
DS_g9sra4y8efji_0
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VASP 5.4.1
DFT-PBE
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Cu108
Cu
A
[ "Cu" ]
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2025-04-17T17:56:16
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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2025-04-16T17:17:08
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DS_g9sra4y8efji_0
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[ true, true, true ]
Cu108
Cu
A
[ "Cu" ]
[ 1 ]
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108
1
0
[ 0, 0, 0 ]
[ "mlearn_Cu_558" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/5726/MD_1215662037846715668725726.json
null
{"jid": "Cu-234", "hash": "12156620378467156687257268916376297155427855744848585133398683453143056245476494963756366454376742792684724304262625336912043565766094550320282377049696821", "id": "MD_1215662037846715668725726"}
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PO_1056577117797728707526506
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2025-04-17T18:16:17
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-442.401147
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[ true, true, true ]
Cu108
Cu
A
[ "Cu" ]
[ 1 ]
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108
1
0
[ 0, 0, 0 ]
[ "mlearn_Cu_580" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/2607/MD_2185789550517343858512607.json
null
{"jid": "Cu-256", "hash": "2185789550517343858512607647303091987808341389850091750351559917525415331554304709950462687355700371299417152501563424982386366326465082460646731023232476", "id": "MD_2185789550517343858512607"}
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PO_1017632525199426001402809
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2025-04-16T18:06:57
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-297.370784
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Si63
Si
A
[ "Si" ]
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63
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data/MD/7622/MD_9830731687262188022137622.json
data/MD/4148/MD_8353144195283160014494148.json
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2025-04-16T17:21:42
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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Ge
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PO_4605324512080405393904272
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2025-04-16T19:06:05
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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Mo53
Mo
A
[ "Mo" ]
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53
1
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null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/2856/MD_4063634388575786839942856.json
null
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2025-04-16T16:30:40
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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[ true, true, true ]
Mo54
Mo
A
[ "Mo" ]
[ 1 ]
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54
1
0
[ 0, 0, 0 ]
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null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/0060/MD_7042111979577746926290060.json
null
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PO_4603314886922483782288268
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2025-04-16T16:23:10
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-436.189816
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[ true, true, true ]
Cu108
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
108
1
0
[ 0, 0, 0 ]
[ "mlearn_Cu_415" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/3108/MD_2599228497523478787103108.json
null
{"jid": "Cu-91", "hash": "2599228497523478787103108057889877713637166581166872307042712976158297112465396405461168859040720472402525276856714340129708631244145256036002147947498791", "id": "MD_2599228497523478787103108"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "9830731687262188022137622737902877560431022345743847784211906081435529632946189762152467106766428719072809864810640260212975174268208395420628810086242000", "id": "MD_9830731687262188022137622"}
PO_4593842035501407240347439
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2025-04-16T21:37:17
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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Cu108
Cu
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data/MD/1032/MD_2475252650383810123351032.json
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2025-04-16T16:09:44
DS_g9sra4y8efji_0
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DFT-PBE
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Cu108
Cu
A
[ "Cu" ]
[ 1 ]
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108
1
0
[ 0, 0, 0 ]
[ "mlearn_Cu_544" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/9098/MD_2993985913727087680899098.json
null
{"jid": "Cu-220", "hash": "2993985913727087680899098125734182882876675164129454030846114081409799582506992433274827838029917272266919397722112730458490449880591487432591089078784959", "id": "MD_2993985913727087680899098"}
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PO_1059578202651793726945668
10595782026517937269456689208601441982494792794133358066904916447377732429229198636203348259054455977361150101629157671587637550226910856754247973787837819
2025-04-16T21:09:02
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-257.151573
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[ true, true, true ]
Ge64
Ge
A
[ "Ge" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "mlearn_Ge_1045" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/2953/MD_1054838442056856445772953.json
null
{"jid": "Ge-157", "hash": "10548384420568564457729537945497604747758070386760450337069757527162644185195703406346228481489673935129128717748251130207277195100194112172680202465931757", "id": "MD_1054838442056856445772953"}
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PO_1059640332002628349275577
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2025-04-16T21:27:46
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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data/MD/7622/MD_9830731687262188022137622.json
data/MD/8463/MD_3811712201981373150538463.json
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2025-04-16T18:49:16
DS_g9sra4y8efji_0
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DFT-PBE
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2025-04-16T18:45:21
DS_g9sra4y8efji_0
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VASP 5.4.1
DFT-PBE
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[ true, true, true ]
Cu107
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
107
1
0
[ 0, 0, 0 ]
[ "mlearn_Cu_350" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/1717/MD_1067657268624785811631717.json
null
{"jid": "Cu-26", "hash": "10676572686247858116317172659095977292143559699997173646388751513801844697286610191579952881896024766792158162478197632039883593309293784179035176079231739", "id": "MD_1067657268624785811631717"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "9830731687262188022137622737902877560431022345743847784211906081435529632946189762152467106766428719072809864810640260212975174268208395420628810086242000", "id": "MD_9830731687262188022137622"}
PO_1059835872865397425520638
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2025-04-16T21:28:46
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-437.678564
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[ true, true, true ]
Cu108
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
108
1
0
[ 0, 0, 0 ]
[ "mlearn_Cu_477" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/8466/MD_9356550339360406962488466.json
null
{"jid": "Cu-153", "hash": "9356550339360406962488466204912638196689964940301236585173978932017133771707653582739022856563711064819388558452434773688819931083975335043028113621735040", "id": "MD_9356550339360406962488466"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "9830731687262188022137622737902877560431022345743847784211906081435529632946189762152467106766428719072809864810640260212975174268208395420628810086242000", "id": "MD_9830731687262188022137622"}
PO_1059803857703927724660406
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2025-04-16T21:14:40
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-622.667379
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DS_g9sra4y8efji_0
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Ni108
Ni
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108
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null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/7348/MD_2493015963737273108057348.json
null
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PO_4640594983267528924389234
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2025-04-16T20:15:40
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-623.813768
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Ni108
Ni
A
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108
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null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/9806/MD_8897050883574137056399806.json
null
{"jid": "Ni-193", "hash": "8897050883574137056399806643467431758683292828171351533241456401266908034970750895127738074049300330095621430950278062943536376473061225019266152598768419", "id": "MD_8897050883574137056399806"}
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PO_4635220973797069531284931
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2025-04-16T17:59:53
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-386.910284
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[ true, true, true ]
Cu108
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
108
1
0
[ 0, 0, 0 ]
[ "mlearn_Cu_373" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/5706/MD_2666717693802666812485706.json
null
{"jid": "Cu-49", "hash": "2666717693802666812485706410913801243327364506581800526619532399041750092251604403110350125538752675997953030190586765272830783296330359216146829769402629", "id": "MD_2666717693802666812485706"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "9830731687262188022137622737902877560431022345743847784211906081435529632946189762152467106766428719072809864810640260212975174268208395420628810086242000", "id": "MD_9830731687262188022137622"}
PO_4633206155819295376241054
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2025-04-16T20:58:52
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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2025-04-16T19:03:57
DS_g9sra4y8efji_0
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[ true, true, true ]
Ge64
Ge
A
[ "Ge" ]
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64
1
0
[ 0, 0, 0 ]
[ "mlearn_Ge_1064" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/4462/MD_2344140413244997368224462.json
null
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PO_1019736200725662965535156
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2025-04-16T17:32:46
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-437.327425
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Cu108
Cu
A
[ "Cu" ]
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108
1
0
[ 0, 0, 0 ]
[ "mlearn_Cu_542" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/6265/MD_1297295752052560593576265.json
null
{"jid": "Cu-218", "hash": "12972957520525605935762659914731603485305412209862581801675434870583463719380781984921934818503476855044908596466707093913384107762469516468414807237397729", "id": "MD_1297295752052560593576265"}
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PO_4686641027580902528630994
4686641027580902528630994940250191131872617965514738295542597608632697452546184418091466986448831090224553874276757392067918860532429968479768081573908375
2025-04-16T21:13:40
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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data/MD/7622/MD_9830731687262188022137622.json
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DS_g9sra4y8efji_0
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DFT-PBE
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[ true, true, true ]
Si64
Si
A
[ "Si" ]
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64
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0
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[ "mlearn_Si_1306" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/8525/MD_8411977642728113795618525.json
null
{"jid": "Si-140", "hash": "84119776427281137956185253405959668042051504015076052790625851054308755989373470561078803698806989136978067045025511788025521869991445289000222877857328", "id": "MD_8411977642728113795618525"}
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PO_1021701444741944012223880
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2025-04-16T17:47:31
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-344.85564
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[ true, true, true ]
Si64
Si
A
[ "Si" ]
[ 1 ]
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64
1
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null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/9758/MD_3183902494093172746269758.json
null
{"jid": "Si-228a", "hash": "3183902494093172746269758712849952426516651645670133037333008817141887985350741293913658224556308242055588832557855754883277266768954491126542655445000248", "id": "MD_3183902494093172746269758"}
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PO_1062336510903201479210965
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2025-04-16T18:14:17
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-425.884237
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[ true, true, true ]
Cu107
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
107
1
0
[ 0, 0, 0 ]
[ "mlearn_Cu_335" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/0591/MD_1076109435875125267830591.json
null
{"jid": "Cu-11", "hash": "10761094358751252678305916280177556775290253999349594958150760510281705351551712238683556815251676551203197343949978658515272148224013678675004677434829291", "id": "MD_1076109435875125267830591"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "9830731687262188022137622737902877560431022345743847784211906081435529632946189762152467106766428719072809864810640260212975174268208395420628810086242000", "id": "MD_9830731687262188022137622"}
PO_1020963133676607444822070
10209631336766074448220704410637691072784731204915275088631831481458620404132861040852904992656485495921901011970625461613100970175407484583494421143629273
2025-04-16T17:32:29
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-425.814946
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Cu107
Cu
A
[ "Cu" ]
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107
1
0
[ 0, 0, 0 ]
[ "mlearn_Cu_339" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/7564/MD_6224331224847877879307564.json
null
{"jid": "Cu-15", "hash": "6224331224847877879307564256097136341085945964234820019874085319095801137725948557524888231986523122707689116500302390238621736652289615671975888538754044", "id": "MD_6224331224847877879307564"}
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PO_1063169441290283009234197
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2025-04-16T18:40:27
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-3.797287
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false
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[ true, true, true ]
Li2
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3 ]
2
1
0
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[ "mlearn_Li_1667" ]
null
data/MD/3200/MD_4097858349793281488333200.json
data/MD/9838/MD_3880930952835672624369838.json
null
{"jid": "Li-237", "hash": "3880930952835672624369838106159788110251265361383577202446123768624563655965745028646099789496573090408546360909571191627675906662065397679533284098482531", "id": "MD_3880930952835672624369838"}
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PO_1022027929188393749543542
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2025-04-16T17:56:50
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
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[ true, true, true ]
Cu108
Cu
A
[ "Cu" ]
[ 1 ]
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108
1
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[ "mlearn_Cu_418" ]
null
data/MD/7622/MD_9830731687262188022137622.json
data/MD/9602/MD_4052162616597287479589602.json
null
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2025-04-16T21:28:46
DS_g9sra4y8efji_0
1
VASP 5.4.1
DFT-PBE
-277.688735
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2025-04-17T17:56:16
DS_g9sra4y8efji_0
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DS_g9sra4y8efji_0
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Si
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2025-04-16T20:45:40
DS_g9sra4y8efji_0
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2025-04-16T16:55:35
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Si64
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2025-04-16T19:00:55
DS_g9sra4y8efji_0
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data/MD/0681/MD_1703254575161902274730681.json
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2025-04-16T21:37:22
DS_g9sra4y8efji_0
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DFT-PBE
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Li54
Li
A
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data/MD/4118/MD_9556089014665683100754118.json
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